1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 329097
• 分子式: C28H34FN3O2
• 平均质量: 463.5868632
• 单一同位素质量: 463.26350556
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cc(ccc1)C)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C28H34FN3O2/c1-21-4-2-5-22(16-21)18-26(33)31-10-8-28(9-11-31)19-25(28)27(34)32-14-12-30(13-15-32)20-23-6-3-7-24(29)17-23/h2-7,16-17,25H,8-15,18-20H2,1H3
• InChIKey: RFAIGSZJZDQURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(3-methylphenyl)ethanone
• 别名: 1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-[(3-methylphenyl)acetyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4824367
• LogD (pH = 7.4): 3.2852368
• Log P: 3.3159802
• 摩尔折射率: 132.1205 cm^3
• 极化性: 50.713844 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5